ethoxyethane;pent-1-ene-3-sulfonic acid

C9H20O4S — CID 88507991

IUPACethoxyethane;pent-1-ene-3-sulfonic acid
SMILESC=CC(CC)S(=O)(=O)O.CCOCC
InChIInChI=1S/C5H10O3S.C4H10O/c1-3-5(4-2)9(6,7)8;1-3-5-4-2/h3,5H,1,4H2,2H3,(H,6,7,8);3-4H2,1-2H3
InChIKeyOAROMTXDODOBLA-UHFFFAOYSA-N
MW224.32 g/mol
LogP1.88
Rot. Bonds5

About ethoxyethane;pent-1-ene-3-sulfonic acid

ethoxyethane;pent-1-ene-3-sulfonic acid (PubChem CID 88507991) has the molecular formula C9H20O4S and a molecular weight of 224.32 g/mol. Its IUPAC name is ethoxyethane;pent-1-ene-3-sulfonic acid.

Molecular Properties

Compound Nameethoxyethane;pent-1-ene-3-sulfonic acid
PubChem CID88507991
Molecular FormulaC9H20O4S
Molecular Weight224.32 g/mol
Exact Mass224.11
IUPAC Nameethoxyethane;pent-1-ene-3-sulfonic acid
SMILESC=CC(CC)S(=O)(=O)O.CCOCC
InChIInChI=1S/C5H10O3S.C4H10O/c1-3-5(4-2)9(6,7)8;1-3-5-4-2/h3,5H,1,4H2,2H3,(H,6,7,8);3-4H2,1-2H3
InChIKeyOAROMTXDODOBLA-UHFFFAOYSA-N
XLogP1.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxyethane;pent-1-ene-3-sulfonic acid?
The IUPAC name of ethoxyethane;pent-1-ene-3-sulfonic acid (CID 88507991) is ethoxyethane;pent-1-ene-3-sulfonic acid.
What is the SMILES notation for ethoxyethane;pent-1-ene-3-sulfonic acid?
The canonical SMILES for ethoxyethane;pent-1-ene-3-sulfonic acid is C=CC(CC)S(=O)(=O)O.CCOCC.
What is the InChIKey of ethoxyethane;pent-1-ene-3-sulfonic acid?
The InChIKey is OAROMTXDODOBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S.C4H10O/c1-3-5(4-2)9(6,7)8;1-3-5-4-2/h3,5H,1,4H2,2H3,(H,6,7,8);3-4H2,1-2H3.
What are the key properties of ethoxyethane;pent-1-ene-3-sulfonic acid?
ethoxyethane;pent-1-ene-3-sulfonic acid has a molecular weight of 224.32 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;pent-1-ene-3-sulfonic acid is sourced from PubChem (CID 88507991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).